First-principle study of Au(n)Fe (n=1-7) clusters

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	First-principle study of Au(n)Fe (n=1-7) clusters
	D. Die; X. Y. Kuang; J. J. Guo; B. X. Zheng
	2009
发表期刊	Journal of Molecular Structure-Theochem
ISSN	0166-1280
卷号	902 期号:1-3 页码:54-58
摘要	The geometrical structures, relative stabilities, and magnetic moments of iron-doped gold clusters, Au(n)Fe (n = 1-7), have been investigated using density functional method B3LYP and LanL2DZ basis set. Many low-lying isomers of the AunFe clusters are obtained along with their electronic states. The results show that the ground-state Au(n)Fe isomers possess a linear structure for n = 1-2 and a planar structure for n = 3-7. The relative stabilities of Au(n)Fe clusters for the ground-state structures are analyzed based on the averaged binding energies, fragmentation energies, second-order difference of energies, and HOMO-LUMO energy gaps. It is found that the Au(2)Fe and Au(4)Fe clusters are magic clusters with high chemical stability. The magnetic moment calculations for the ground-state Au(n)Fe clusters, which are magnetic, indicate that the total magnetic moment of the clusters is mainly localized on the Fe atom and two magic clusters are larger in total magnetic moments than others. (C) 2009 Elsevier B.V. All rights reserved.
部门归属	[die dong; kuang xiao-yu] sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. [die dong; guo jian-jun; zheng ben-xia] xihua univ, inst appl phys, chengdu 610039, peoples r china. [kuang xiao-yu] acad sinica, int ctr mat phys, shenyang 110016, peoples r china.;kuang, xy (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china;scu_kxy@163.com
关键词	Au(n)Fe Clusters Geometrical Structure Relative Stability Magnetic Moment Density Functional Method Density
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/31865
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	D. Die,X. Y. Kuang,J. J. Guo,et al. First-principle study of Au(n)Fe (n=1-7) clusters[J]. Journal of Molecular Structure-Theochem,2009,902(1-3):54-58.
APA	D. Die,X. Y. Kuang,J. J. Guo,&B. X. Zheng.(2009).First-principle study of Au(n)Fe (n=1-7) clusters.Journal of Molecular Structure-Theochem,902(1-3),54-58.
MLA	D. Die,et al."First-principle study of Au(n)Fe (n=1-7) clusters".Journal of Molecular Structure-Theochem 902.1-3(2009):54-58.